ACCESSION: MSBNK-MetaboLights-ML003601
RECORD_TITLE: dehydrocostus lactone; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 36
CH$NAME: dehydrocostus lactone
CH$NAME: (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18O2
CH$EXACT_MASS: 230.1307
CH$SMILES: C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
CH$IUPAC: InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
CH$LINK: CHEBI
244418
CH$LINK: KEGG
C09387
CH$LINK: PUBCHEM
CID:73174
CH$LINK: INCHIKEY
NETSQGRTUNRXEO-XUXIUFHCSA-N
CH$LINK: CHEMSPIDER
65938
CH$LINK: COMPTOX
DTXSID80891554
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 124.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 231.138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-052r-0910000000-22cb3d78a7a7c8b8d923
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.6
81.0697 C6H9+ 1 81.0699 -1.93
91.0541 C7H7+ 1 91.0542 -1.28
93.0697 C7H9+ 1 93.0699 -1.79
95.0855 C7H11+ 1 95.0855 -0.6
97.0644 C6H9O+ 1 97.0648 -4.24
105.0697 C8H9+ 1 105.0699 -1.59
107.0853 C8H11+ 1 107.0855 -2.12
115.0537 C9H7+ 1 115.0542 -4.66
117.0697 C9H9+ 1 117.0699 -1.85
119.0853 C9H11+ 1 119.0855 -1.74
121.0644 C8H9O+ 1 121.0648 -3.31
121.1012 C9H13+ 1 121.1012 0.44
128.0616 C10H8+ 1 128.0621 -3.21
129.0698 C10H9+ 1 129.0699 -0.83
130.0779 C10H10+ 1 130.0777 1.52
131.0854 C10H11+ 1 131.0855 -1.12
132.0933 C10H12+ 1 132.0934 -0.54
133.0646 C9H9O+ 1 133.0648 -1.21
133.101 C10H13+ 1 133.1012 -1.03
135.0443 C8H7O2+ 1 135.0441 1.96
135.08 C9H11O+ 1 135.0804 -3.19
137.0598 C8H9O2+ 1 137.0597 0.76
142.0776 C11H10+ 1 142.0777 -0.86
143.0854 C11H11+ 1 143.0855 -1.03
144.0936 C11H12+ 1 144.0934 1.79
145.101 C11H13+ 1 145.1012 -1.01
146.1088 C11H14+ 1 146.109 -1.31
147.0802 C10H11O+ 1 147.0804 -1.64
150.0463 C12H6+ 1 150.0464 -0.48
151.0753 C9H11O2+ 1 151.0754 -0.64
155.0852 C12H11+ 1 155.0855 -2.24
156.0929 C12H12+ 1 156.0934 -2.7
157.0647 C11H9O+ 1 157.0648 -0.65
157.101 C12H13+ 1 157.1012 -0.87
158.1091 C12H14+ 1 158.109 0.68
159.0804 C11H11O+ 1 159.0804 -0.45
159.1166 C12H15+ 1 159.1168 -1.55
161.0595 C10H9O2+ 1 161.0597 -1.28
161.0958 C11H13O+ 1 161.0961 -1.56
163.0754 C10H11O2+ 1 163.0754 0.15
165.0695 C13H9+ 1 165.0699 -1.98
167.0856 C13H11+ 1 167.0855 0.2
169.1014 C13H13+ 1 169.1012 1.14
170.1087 C13H14+ 1 170.109 -1.54
171.0804 C12H11O+ 1 171.0804 -0.36
171.1167 C13H15+ 1 171.1168 -0.86
175.0751 C11H11O2+ 1 175.0754 -1.29
176.0837 C11H12O2+ 1 176.0832 2.95
177.0905 C11H13O2+ 1 177.091 -2.69
180.0932 C14H12+ 1 180.0934 -0.95
183.1171 C14H15+ 1 183.1168 1.55
185.1322 C14H17+ 1 185.1325 -1.33
187.1477 C14H19+ 1 187.1481 -2.17
189.0907 C12H13O2+ 1 189.091 -1.67
195.1168 C15H15+ 1 195.1168 -0.09
198.1036 C14H14O+ 1 198.1039 -1.6
203.1063 C13H15O2+ 1 203.1067 -1.8
203.1429 C14H19O+ 1 203.143 -0.7
213.1272 C15H17O+ 1 213.1274 -0.85
231.1377 C15H19O2+ 1 231.138 -1.02
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
79.0541 4017 22
81.0697 13011 71
91.0541 8720.3 48
93.0697 10751 59
95.0855 6800.5 37
97.0644 626.5 3
105.0697 23560 130
107.0853 6725.1 37
115.0537 1098.8 6
117.0697 10048.9 55
119.0853 21554.4 119
121.0644 1760.2 9
121.1012 1296.1 7
128.0616 2882.8 15
129.0698 19527.8 107
130.0779 1968.1 10
131.0854 45154 249
132.0933 2012.3 11
133.0646 2434 13
133.101 5576.7 30
135.0443 828.2 4
135.08 815.5 4
137.0598 3020.2 16
142.0776 3171.2 17
143.0854 59612 329
144.0936 2531 13
145.101 43304.5 239
146.1088 3067.3 16
147.0802 8666.9 47
150.0463 7367.6 40
151.0753 2873.2 15
155.0852 3221.1 17
156.0929 4679 25
157.0647 12891.3 71
157.101 41492 229
158.1091 954.4 5
159.0804 2146.3 11
159.1166 27288.7 150
161.0595 2319 12
161.0958 2649.9 14
163.0754 1797.9 9
165.0695 2412 13
167.0856 1860.9 10
169.1014 2474.5 13
170.1087 5988 33
171.0804 10060.1 55
171.1167 5810.9 32
175.0751 14709.5 81
176.0837 1036.8 5
177.0905 1183.4 6
180.0932 4404.6 24
183.1171 4486.7 24
185.1322 180761.5 999
187.1477 14420 79
189.0907 15654.2 86
195.1168 13963.3 77
198.1036 1757.7 9
203.1063 3596.2 19
203.1429 7569.3 41
213.1272 23678.3 130
231.1377 43925.3 242
//
